Abstract
The objective of this contribution is to review the application of advanced multivariate data-analysis techniques in the field of mid-infrared (MIR) spectroscopic biomedical diagnosis. MIR spectroscopy is a powerful chemical analysis tool for detecting biomedically relevant constituents such as DNA/RNA, proteins, carbohydrates, lipids, etc., and even diseases or disease progression that may induce changes in the chemical composition or structure of biological systems including cells, tissues, and bio-fluids. However, MIR spectra of multiple constituents are usually characterized by strongly overlapping spectral features reflecting the complexity of biological samples. Consequently, MIR spectra of biological samples are frequently difficult to interpret by simple data-analysis techniques. Hence, with increasing complexity of the sample matrix more sophisticated mathematical and statistical data analysis routines are required for deconvoluting spectroscopic data and for providing useful results from information-rich spectroscopic signals. A large body of work relates to the combination of multivariate data-analysis techniques with MIR spectroscopy, and has been applied by a variety of research groups to biomedically relevant areas such as cancer detection and analysis, artery diseases, biomarkers, and other pathologies. The reported results indeed reveal a promising perspective for more widespread application of multivariate data analysis in assisting MIR spectroscopy as a screening or diagnostic tool in biomedical research and clinical studies. While the authors do not mean to ignore any relevant contributions to biomedical analysis across the entire electromagnetic spectrum, they confine the discussion in this contribution to the mid-infrared spectral range as a potentially very useful, yet underutilized frequency region. Selected representative examples without claiming completeness will demonstrate a range of biomedical diagnostic applications with particular emphasis on the advantageous interaction between multivariate data analysis and MIR spectroscopy.
Similar content being viewed by others
References
Naumann D (2001) Appl Spectrosc Rev 36:239–298
Krafft C, Sergo V (2006) Spectroscopy 20:195–218
Ellis DI, Goodacre R (2006) Analyst (Cambridge, United Kingdom) 131:875–885
Petibois C, Deleris G (2006) Trends Biotechnol 24:455–462
Williams S (2006) Spectroscopy 21:25–26,28,30,32–33
Dubois J, Shaw RA (2004) Anal Chem 76:360A–67A
Petrich W (2001) Appl Spectrosc Rev 36:181–237
Wang J, Sowa M, Mantsch HH, Bittner A, Heise HM (1996) Trends Anal Chem 15:286–296
Mantsch HH, Chapman D (1996) (eds) Infrared spectroscopy of biomolecules. Wiley–Liss, New York
Stuart BH (ed) (2004) Infrared spectroscopy—fundamentals and applications. Wiley, Chichester, UK
Ferraro JR, Nakamoto K, Brown CW (2003) (eds) Introductory raman spectroscopy, Second Edition. Academic Press, San Diego
Ng LM, Simmons R (1999) Anal Chem 71:343R–350R
Arai T, Mlzuno K, Fujikawa A, Makagawa M, Kikuchl M (1990) Lasers Surg Med 10:3561
Vonach R, Buschmann J, Falkowski R, Schindler R, Lendl B, Kellner R (1998) Appl Spectrosc 52:820–822
Lasch P, Schmitt J, Beekes M, Udelhoven T, Eiden M, Fabian H, Petrich W, Naumann D (2003) Anal Chem 75:6673–6678
Martin TC, Moecks J, Belooussov A, Cawthraw S, Dolenko B, Eiden M, von Frese J, Koehler W, Schmitt J, Somorjai R, Udelhoven T, Verzakov S, Petrich W (2004) Analyst 129:897–901
Liu KZ, Schultz CP, Johnston JB, Beck FWJ, Al-Katib AM, Mohammad RM, Mantsch HH (1999) Leukemia 13:1273–1280
Sahu RK, Zelig UJ, Uleihel M, Brosh N, Talyshinsky M, Ben-Harosh M, Mordenchai S, Kapelushnik J (2006) Leuk Res 30:687–693
Sahu RK, Moderdechai M (2005) Future Oncol 1:635–647
Chiriboga L, Xie P, Vigorita V, Zarou D, Zakim D, Diem M (1998) Biospectroscopy 4:55–59
Chiriboga L, Xie P, Yee H, Vigorita V, Zarou D, Zakim D, Diem M (1998) Biospectroscopy 4:47–53
Diem M, Boydston-White S, Pacifico A, Chiriboga L (1999) Spectrosc Biol Mol: New Dir, Eur Conf, 8th, Enschede, Netherlands, Aug 29–Sept 2, 1999 479–482
Eysel HH, Jackson M, Nikulin A, Somorjai RL, Thomson GTD, Mantsch HH (1997) Biospectroscopy 3:161–167
Manoharan R, Baraga JJ, Rava RP, Dasari Ramachandra R, Fitzmaurice M, Feld Michael S (1993) Atherosclerosis 103:181–193
Yano K, Sakamoto Y, Hirosawa NST, Katayama H, Kumaido KSA (2003) Spectroscopy 17:315–321
Shaw RA, Eysel HH, Liu KZ, Mantsch HH (1998) Anal Biochem 259:181–186
Sahu RK, Argov S, Salman A, Huleihel M, Grossman N, Hammody Z, Kapelushnik J, Mordechai S (2003) Technol Cancer Res Treat 3:629–638
Mordechai S, Sahu RK, Hammody Z, Mark S, Kantarovich K, Guterman H, Podshyvalov A, Goldstein J, Argov S (2004) J Microsc 215:86–91
Wang L, Chapman J, Palmer Richard A, van Ramm O, Mizaikoff B (2007) J Biomed Opt 12:024006
Baraga JJ, Feld Michael S, Rava RP (1991) Appl Opt 45:709–711
Heise HM, Voigt G, Lampen P, Kupper L, Rudloff S, Werner G (2001) Appl Spectrosc 55:434–443
Heise HM, Marbach R, Janatsch G, Kruse-Jarres JD (1989) Anal Chem 61:2009–2015
Janatsch G, Kruse-Jarres JD, Marbach R, Heise HM (1989) Anal Chem 61:2016–2023
Fabian H, Lasch P, Naumann D (2005) J Biomed Opt 10:031103/1–03/10
Kazarian SG, Chan KLA (2006) Biochim Biophys Acta 1758:858–867
Colley CS, Kazarian SG, Weinberg PD, Lever MJ (2004) Biopolymers 74:328–335
Heise HM, Bittner A, Kupper L, Butvina LN (1997) J Mol Struct 410–411:521–525
Heise HM, Kupper L, Butvina LN (1998) Sens Actuators B51:84–91
Bindig U, Gersonde I, Meinke M, Becker Y, Mueller G (2003) Spectroscopy 17:323–344
Afanasyeva NI, Bruch RF, Katzir A (1999) Proc SPIE-Int Soc Opt Eng 3596:152–164
Heise HM, Kupper L, Butvina LN (2002) Spectrochim Acta 57B:1649–1663
Eytan O, Sela B-A, Katzir A (2000) Appl Opt 39:3357–3360
Lambrecht A, Beyer T, Hebestreit K, Mischler R, Petrich W (2006) Appl Spectrosc 60:729–736
Gotshal Y, Adam I, Katzir A (1998) Proc SPIE-Int Soc Opl Eng 3262:192–196
Harrick NJ (1967) (eds) Internal reflection spectroscopy. Interscience, New York
Charlton C, Giovannini M, Faist J, Mizaikoff B (2006) Anal Chem 78:4224–4227
Charlton C, Temelkuran B, Dellemann G, Mizaikoff B (2005) Appl Phys Lett 86:194102/1–02/3
Wang L, Chapman J, Palmer RA, Alter TM, Hooper BA, van Ramm O, Mizaikoff B (2006) Appl Spectrosc 60:1121–1126
Mourant JR, Gibson RR, Johnson TM, Carpenter S, Short KW, Yamada YR, Freyer JP (2003) Phys Med Biol 48
Beleites C, Steiner G, Sowa MG, Baumgartner R, Sobottka S, Schackert G, Salzer R (2005) Vib Spectrosc 38:143–149
Naumann D (2008) BIOS 2008 (20th Jan 2008, Photonics West, San Jose), SPIE #6853A-11
Naumann D (ed) (2000) Infrared spectroscopy in microbiology. Wiley, Chichester
Miller JC, Miller JN (2000) (eds) Statistics and chemometrics for analytical chemistry, 4th edn. Prentice Hall, Harlow, UK
Otto M (eds) (1998) Chemometrics: statistics and computer application in analytical chemistry. Wiley–VCH, Weinheim, Germany
Beebe KR, Pell RJ, Seasholtz MB (eds) (1998) Chemometrics: a practical guide. Wiley, New York
Kramer R (ed) (1995) Basic chemometrics: a practical introduction to quantitative analysis. Wiley, New York
Staib A, Dolenko B, Fink DJ, Fruh J, Nikulin AE, Otto M, Pessin-Minsley MS, Quarder O, Somorjai R, Thienel U, Werner G, Petrich W (2001) Clin Chim Acta 308:79–89
Petrich W, Staib A, Otto M, Somorjai RL (2002) Vib Spectrosc 28:117–129
Mark HL (1986) Anal Chem 58:379–384
Mark HL, Tunnell D (1985) Anal Chem 57:1449–1456
Barker M, Rayens W (1993) J Chemom 17:166–173
Ozaki Y, Murayama K (2001) Pract Spectrosc 24:515–565
Naes T, Mevik B-H (2001) J Chemom 15:413–326
Schmitt J, Udelhoven T (2001) Pract Spectrosc 24:379–419
Haaland DM, Jones HDT, Thomas EV (1997) Appl Spectrosc 51:340–345
Rigas B, Morgello S, Goldman IS, Wong RTT (1990) Pro Natl Acad Sci USA 87:8140–8144
Liu KZ, Schultz CP, Salamon EA, Man A, Mantsch HH (2003) J Mol Struct 661–662:397–404
Schultz CP, Liu KZ, Kerr PD, Mantsch HH (1998) Oncol Res 10:277–286
Schultz CP, Liu K, Johnston JB, Mantsch HH (1996) Leuk Res 20:649–655
Krafft C, Sobottka SB, Schackert G, Salzer R (2004) Analyst 129:921–925
Steiner G, Shaw A, Choo-smith L-pi, Abuid MH, Schackert G, Sobottka S, Steller W, Salzer R, Mantsch HH (2003) Biopolymers 72:464–471
Choo L-Pi, Wetzel DL, Halliday WC, Jackson M, LeVine SM, Mantsch HH (1996) Biophys J 71:1672–1679
Meurens M, Wallon J, Tong J, Noeel H, Haot J (1996) Vib Spectrosc 10:341–346
Kidder LH, Haka AS, Faustino PJ, Lester DS, Levin IW, Lewis EN (1998) Proc SPIE-Int Soc Opt Eng 3257:178–186
Li G, Thomson M, Dicarlo E, Yang X, Nestor B, Bostrom MPG, Camacho NP (2005) Appl Spectrosc 59:1527–1533
Bi X, Yang X, Bostrom Mathias PG, Bartusik D, Ramaswamy S, Fishbein Kenneth W, Spencer Richard G, Camacho Nancy P (2007) Anal Bioanal Chem 387:1601–1612
Liu K-Z, Xu M, Scott DJ (2007) Br J Haematol 136:713–722
Liu K-Z, Man A, Dembinski TC, Shaw RA (2007) Anal Bioanal Chem 387:1809–1814
Heise HM, Voigt G, Lampen P, Kupper L, Rudloff S, Werner G (2001) Appl Spectrosc 55:434–443
Shaw RA, Low-Ying S, Leroux M, Mantsch HH (2000) Clin Chem 46:1493–1495
Shaw RA, Eysel HH, Liu K-Z, Mantsch HH (1998) Anal Biochem 259:181–186
Kodali DR, Small DM, Powell J, Krishnan K (1991) Appl Spectrosc 45:1310–1317
Hsu HHT, Tawfik O, Sun F (2000) Biochim Biophys Acta, Biomem 1464:262–72
Hsu HH, Camacho NP, Sun F, Tawfik O, Aono H (2000) Atherosclerosis 153:337–348
Li C, Ebenstein D, Xu C, Chapman J, Saloner D, Rapp J, Pruitt L (2003) J Biomed Mater Res 64A:197–206
Liu K-Z, Wang Z, Wu R, Sun S, Wu Q (2003) Leukemia 17:1670–1674
Liu K-Z, Schultz C, Mohammad R, Al-Katib A, Johnson J, Mantsch H (1998) Cancer Lett 127:185–193
Liu K-Z, Schultz C, Johnson J, Mantsh H (1997) Leuk Res 21:1125–1133
Liu K-Z, Shi M, Mansch H (2005) Blood Cells, Molecules Dis 35:404–412
Krafft C, Salzer R, Soff G, Meyer-Hermann M (2005) Cytometry 64A:53–61
Krafft C, Thummler K, Sobottka Stephan B, Schackert G, Salzer R (2006) Biopolymers 82:301–305
Krafft C, Thummler K, Sobottka SB, Schackert G, Salzer R (2006) Biopolymers 82:301–305
Krafft C, Shapoval L, Sobottka SB, Geiger KD, Schackert G, Salzer R (2006) Biochim Biophys Acta 1758:883–891
Kneipp J, Miller L, Joncic M, Kittel M, Lasch P, Beekes M, Naumann D (2003) BBA Mol Basis Disease 1639:152–158
Wang Q, Kretlow A, Naumann D, Miller L (2005) Vib Spectrosc 38:61–69
Menze BH, Petrich W, Hamprecht FA (2007) Anal Bioanal Chem 387:1801–1807
Werner G, Boecker D, Haar H, Kuhr H, Mischler R (1998) Proc SPIE-Int Soc Opl Eng 3257:91–100
Heise H, Bitter A (1995) J Mol Struct 348:21–24
Petibois C, Rigalleau V, Mellin A, Perromat A, Cazorla G, Gin H, Deleris G (1999) Clin Chem 45:1530–1535
Petrich W, Dolenko B, Fruh J, Ganz M, Greger H, Jacob S, Keller F, Nikulin A, Otto M (2000) Appl Opt 39:3372–3379
Heise H, Marback R, Koschinsky T, Gries F (1994) Appl Spectrosc 48:85–95
Levin IW, Bhargava R (2005) Annu Rev Phys Chem 56:429–474
Fernandez DC, Bhargava R, Hewitt SM, Levin IW (2005) Nat Biotechnol 23:469–474
Bhargava R, Fernandez DC, Hewitt SM, Levin IW (2006) Biochim Biophys Acta 1758:830–845
Gazi E, Dwyer J, Lockyer N, Gardner P, Vickerman JC, Miyan J, Hart CA, Brown M, Shanks JH, Clarke N (2003) Faraday Discuss 126:41–59
German MJ, Hammiche A, Ragavan N, Tobin MJ, Cooper LJ, Matanhelia SS, Hindley AC, Nicholson CM, Fullwood NJ, Pollock HM, Martin FL (2006) Biophys J 90:3783–3795
Gazi E, Dwyer J, Gardner P, Ghanbari-Siahkali A, Wade AP, Miyan J, Lockyer NP, Vickerman JC, Clarke NW, Shanks JH, Scott LJ, Hart CA, Brown M (2003) J Pathol 201:99–108
Haka AS, Kidder LH, Lewis EN (2001) Proc SPIE-Int Soc Opt Eng 4259:47–55
Cohenford MA, Godwin TA, Cahn F, Bhandare P, Caputo TA, Rigas B (1997) Gynecol Oncol 66:59–65
Cohenford MA, Rigas B (1998) Proc Natl Acad Sci USA 95:15327–15332
Lowry SR (1998) Cell Mol Biol 44:169–177
Romeo M, Burden F, Quinn M, Wood B, McNaughton D (1998) Cell Mol Biol 44:179–187
Shaw RA, Leroux M, Paraskevas M, Guijon FB, Kotowich S, Mantsch HH (1998) Proc SPIE-Int Soc Opt Eng 3257:42–50
Walsh Michael J, German Matthew J, Singh M, Pollock Hubert M, Hammiche A, Kyrgiou M, Stringfellow Helen F, Paraskevaidis E, Martin-Hirsch Pierre L, Martin Francis L (2007) Cancer Lett 246:1–11
Walsh Michael J, Singh Maneesh N, Pollock Hubert M, Cooper Leanne J, German Matthew J, Stringfellow Helen F, Fullwood Nigel J, Paraskevaidis E, Martin-Hirsch Pierre L, Martin Francis L (2007) Biochem Biophys Res Commun 352:213–219
Fabian H, Wessel R, Jackson M, Schwartz A, Lasch P, Fichtner I, Mantsch HH, Naumann D (1998) Proc SPIE-Int Soc Opt Eng 3257:13–23
Jackson M, Kim K, Tetteh J, Mansfield JR, Dolenko B, Somorjai RL, Orr FW, Watson PH, Mantsch HH (1998) Proc SPIE-Int Soc Opt Eng 3257:24–34
Fabian H, Lasch P, Boese M, Haensch W (2002) Biopolymers 61:354–357
Lasch P, Naumann D (1998) Cell Mol Biol 44:189–202
Fabian H, Choo LP, Szendrei GI, Jackson M, Halliday WC, Otvos L Jr, Mantsch HH (1993) Appl Spectrosc 47:1513–1518
Pizzi N, Choo LP, Mansfield J, Jackson M, Halliday WC, Mantsch HH, Somorjai RL (1995) Artif Intell Med 7:67–79
Griebe M, Daffertshofer M, Stroick M, Syren M, Ahmad–Nejad P, Neumaier M, Backhaus J, Hennerici MG, Fatar M (2007) Neurosci Lett 420:29–33
Mariey L, Signolle JP, Amiel C, Travert J (2001) Vib Spectrosc 26:151–159
Amiali NM, Mulvey MR, Sedman J, Louie M, Simor AE, Ismail AA (2007) J Microbiol Methods 68:236–242
Preisner O, Lopes JA, Guiomar R, Machado J, Menezes JC (2007) Anal Bioanal Chem 387:1739–1748
Zhao HJ, Parry RL, Ellis DI, Griffith GW, Goodacre R (2006) Vib Spectrosc 40:213–218
Lin M, Al-Holy-Al M, Chang S-S, Huang Y, Cavinato AG, Kang D-H, Rasco BA (2005) Int J Food Microbiol 105:369–376
Acknowledgements
The authors gratefully acknowledge support of this work by the National Institute of Health within grant R01-EB000508.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Wang, L., Mizaikoff, B. Application of multivariate data-analysis techniques to biomedical diagnostics based on mid-infrared spectroscopy. Anal Bioanal Chem 391, 1641–1654 (2008). https://doi.org/10.1007/s00216-008-1989-9
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00216-008-1989-9